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PUBCHEM-ZINC05513662

 MMsINC code: MMs03293470
Type: Neutral
Formula: C29H37NO
SMILES:   O(C(c1ccccc1)(c1ccccc1)c1ccccc1)CCN(CCCC)CCCC
InChI:   InChI=1/C29H37NO/c1-3-5-22-30(23-6-4-2)24-25-31-29(26-16-10-7-11-17-26,27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7-21H,3-6,22-25H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.621 g/mol  logS: -7.02317  SlogP: 7.2088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248956  Sterimol/B1: 3.65934  Sterimol/B2: 5.59168  Sterimol/B3: 6.13062
  Sterimol/B4: 9.58  Sterimol/L: 16.3679 
 
 Surface and Volume Properties
  Accessible surface: 733.971  Positive charged surface: 495.563  Negative charged surface: 238.408  Volume: 458.375
  Hydrophobic surface: 687.083  Hydrophilic surface: 46.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03293471
PUBCHEM-ZINC05513662